基本情報
- 標準SMILES
CCOc1ccc(Cc2cc([C@]34OC[C@](COC(C)=O)(O3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)ccc2Cl)cc1- InChIKey
LFZVLROKLDGLRV-KTBGKDHWSA-N- 分子式
- C30H33ClO11
- 平均分子量
- 605 g/mol
名称と識別子
- 優先名称
- (1r,2s,3s,4r,5s)-1-(Acetoxymethyl)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triyl triacetate
- IUPAC
- [(1R,2S,3S,4R,5S)-2,3,4-triacetyloxy-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methyl acetate
名称と別名
1298086-18-6Ertugliflozin Tetraacetate(1r,2s,3s,4r,5s)-1-(acetoxymethyl)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triyl triacetateErtugliflozin Impuity 4SCHEMBL1767687CHEMBL3656341SCHEMBL30636624LFZVLROKLDGLRV-KTBGKDHWSA-NBDBM119376EOS-60361(1R,2S,3S,4R,5S)-1-(Acetoxymethyl)-5-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6,8-dioxabicyclo[3.2.1]octabeta-L-Idopyranose, 5-C-[(acetyloxy)methyl]-1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, 2,3,4-triacetate
名称をさらに表示
H39374US8669380, 2|A-L-Idopyranose, 5-C-[(acetyloxy)methyl]-1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-, 2,3,4-triacetate5-C-[(Acetyloxy)methyl]-1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-beta-L-idopyranose 2,3,4-triacetateacetic acid (1R,2S,3S,4R,5S)-3,4-diacetoxy-1-acetoxymethyl-5-[4-chloro-3-(4-ethoxy-benzyl)-phenyl]-6,8-dioxa-bicyclo[3.2.1]oct-2-yl ester
データベース識別子
- PubChem CID
- 52931641
- ChEMBL
CHEMBL3656341
物性
構造計算による物性
- XLogP
- 3.5
- 極性表面積
- 133 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 11
- 回転可能結合数
- 14
- 重原子数
- 42
- 形式電荷
- 0
- 複雑度
- 998
関連反応
4 件
化合物ノート
読み込み中…